2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile

C37H38N4 — CID 89333270

IUPAC2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile
SMILESCCN(CC)c1cc(N(c2ccccc2)c2ccccc2)ccc1C1=CC2=CC(=C(C#N)C#N)CC(C)(C)C2CC1
InChIInChI=1S/C37H38N4/c1-5-40(6-2)36-23-33(41(31-13-9-7-10-14-31)32-15-11-8-12-16-32)18-19-34(36)27-17-20-35-28(21-27)22-29(24-37(35,3)4)30(25-38)26-39/h7-16,18-19,21-23,35H,5-6,17,20,24H2,1-4H3
InChIKeyUDPHPNZNBBJWEN-UHFFFAOYSA-N
MW538.74 g/mol
LogP9.50
Rot. Bonds7

About 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile

2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile (PubChem CID 89333270) has the molecular formula C37H38N4 and a molecular weight of 538.74 g/mol. Its IUPAC name is 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile
PubChem CID89333270
Molecular FormulaC37H38N4
Molecular Weight538.74 g/mol
Exact Mass538.31
IUPAC Name2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile
SMILESCCN(CC)c1cc(N(c2ccccc2)c2ccccc2)ccc1C1=CC2=CC(=C(C#N)C#N)CC(C)(C)C2CC1
InChIInChI=1S/C37H38N4/c1-5-40(6-2)36-23-33(41(31-13-9-7-10-14-31)32-15-11-8-12-16-32)18-19-34(36)27-17-20-35-28(21-27)22-29(24-37(35,3)4)30(25-38)26-39/h7-16,18-19,21-23,35H,5-6,17,20,24H2,1-4H3
InChIKeyUDPHPNZNBBJWEN-UHFFFAOYSA-N
XLogP9.50
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[7-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 101151914
(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
CID 89333206
(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile
CID 58957698
[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
CID 2317665
2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102145224
2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 154991976
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 2323401
4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid
CID 155670948
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 134400547

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile (CID 89333270) is 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile is CCN(CC)c1cc(N(c2ccccc2)c2ccccc2)ccc1C1=CC2=CC(=C(C#N)C#N)CC(C)(C)C2CC1.
What is the InChIKey of 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile?
The InChIKey is UDPHPNZNBBJWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4/c1-5-40(6-2)36-23-33(41(31-13-9-7-10-14-31)32-15-11-8-12-16-32)18-19-34(36)27-17-20-35-28(21-27)22-29(24-37(35,3)4)30(25-38)26-39/h7-16,18-19,21-23,35H,5-6,17,20,24H2,1-4H3.
What are the key properties of 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile?
2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile has a molecular weight of 538.74 g/mol, XLogP of 9.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 89333270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).